3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide

C9H17N3S — CID 140521200

IUPAC3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide
SMILESCC1NNC2CCC(C(N)=S)CC12
InChIInChI=1S/C9H17N3S/c1-5-7-4-6(9(10)13)2-3-8(7)12-11-5/h5-8,11-12H,2-4H2,1H3,(H2,10,13)
InChIKeyWYKRVPZYJLSVKR-UHFFFAOYSA-N
MW199.32 g/mol
LogP0.55
Rot. Bonds1

About 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide

3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide (PubChem CID 140521200) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide.

Molecular Properties

Compound Name3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide
PubChem CID140521200
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide
SMILESCC1NNC2CCC(C(N)=S)CC12
InChIInChI=1S/C9H17N3S/c1-5-7-4-6(9(10)13)2-3-8(7)12-11-5/h5-8,11-12H,2-4H2,1H3,(H2,10,13)
InChIKeyWYKRVPZYJLSVKR-UHFFFAOYSA-N
XLogP0.55
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide?
The IUPAC name of 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide (CID 140521200) is 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide.
What is the SMILES notation for 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide?
The canonical SMILES for 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide is CC1NNC2CCC(C(N)=S)CC12.
What is the InChIKey of 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide?
The InChIKey is WYKRVPZYJLSVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-5-7-4-6(9(10)13)2-3-8(7)12-11-5/h5-8,11-12H,2-4H2,1H3,(H2,10,13).
What are the key properties of 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide?
3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide has a molecular weight of 199.32 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbothioamide is sourced from PubChem (CID 140521200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).